Changeset 0e2e6c for src/Filling/Inserter/RandomInserter.cpp

Timestamp:

Dec 14, 2012, 5:39:30 PM (12 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

55feea1

Parents:

35ec9c

git-author:

Frederik Heber <heber@…> (10/05/12 11:57:36)

git-committer:

Frederik Heber <heber@…> (12/14/12 17:39:30)

Message:

DEBUG: Checked that RandomInserter does its job correctly (correct undo).

File:

• src/Filling/Inserter/RandomInserter.cpp (modified) (4 diffs)

src/Filling/Inserter/RandomInserter.cpp

@@ -135 +135 @@
   for(;miter != atoms.end(); ++miter, ++aiter)
     (*miter)->setPosition((*miter)->getPosition() + *aiter);
+  ASSERT( aiter == RandomAtomTranslations.end(),
+      "RandomInserter::doTranslation() - there are more RandomAtomTranslations than atoms?");
 }
 
@@ -163 +165 @@
     (*miter)->setPosition((*miter)->getPosition() - *aiter);
   }
+  ASSERT( aiter == RandomAtomTranslations.end(),
+      "RandomInserter::undoTranslation() - there are more RandomAtomTranslations than atoms?");
   cluster->translate(zeroVec-RandomMoleculeTranslation);
   cluster->transform(inverseRotations);
@@ -177 +181 @@
   Vector returnVector;
   for (size_t i=0; i<NDIM; ++i)
-    returnVector[i] = (range*random()/((rng_max-rng_min)/2.)) + offset;
+    returnVector[i] = range*(random()/((rng_max-rng_min)/2.)) + offset;
+  LOG(2, "DEBUG: Generated random vector is " << returnVector << ".");
   return returnVector;
 }
@@ -219 +224 @@
 
     // apply!
+//    LOG(2, "DEBUG: cluster before doTranslation(): " << *cluster << ".");
     doTranslation(cluster, Rotations, RandomAtomTranslations, RandomMoleculeTranslation);
+//    LOG(2, "DEBUG: cluster after doTranslation(): " << *cluster << ".");
 
     // ... and check
     if (!AreClustersAtomsInside(cluster)) {
       undoTranslation(cluster, Rotations, RandomAtomTranslations, RandomMoleculeTranslation);
+//      LOG(2, "DEBUG: cluster after undoTranslation(): " << *cluster << ".");
     } else {
       break;